11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C22H18N6O2 — CID 90408378

IUPAC11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1cccc(CNc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4)c3n2)c1
InChIInChI=1S/C22H18N6O2/c1-30-16-9-5-6-14(10-16)11-23-22-24-12-17-19-18(13-25-27-19)21(29)28(20(17)26-22)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyCTNLOLBGCNITLM-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.28
Rot. Bonds5

About 11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408378) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408378
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1cccc(CNc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4)c3n2)c1
InChIInChI=1S/C22H18N6O2/c1-30-16-9-5-6-14(10-16)11-23-22-24-12-17-19-18(13-25-27-19)21(29)28(20(17)26-22)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyCTNLOLBGCNITLM-UHFFFAOYSA-N
XLogP3.28
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Related Compounds

11-[(3-chlorophenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407772
8-phenyl-11-(2-phenylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407892
11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407802
11-[2-(3,4-dimethoxyphenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408256
11-(2-hydroxyethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408420
11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90451265
11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407901
8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408314
11-[2-(4-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407520
8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408101
11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407596
8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407899

Frequently Asked Questions

What is the IUPAC name of 11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408378) is 11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is COc1cccc(CNc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4)c3n2)c1.
What is the InChIKey of 11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is CTNLOLBGCNITLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-30-16-9-5-6-14(10-16)11-23-22-24-12-17-19-18(13-25-27-19)21(29)28(20(17)26-22)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of 11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 398.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).